N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 781704
• 分子式: C22H27N5OS2
• 平均质量: 441.61268
• 单一同位素质量: 441.16570251
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H27N5OS2/c1-2-27-18-8-7-15(23-14-20-24-17-5-3-4-6-19(17)30-20)13-16(18)21(25-27)22(28)26-9-11-29-12-10-26/h3-6,15,23H,2,7-14H2,1H3
• InChIKey: MSFVJZAGDTYISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43103212
• LogD (pH = 7.4): 2.165169
• Log P: 2.8961089
• 摩尔折射率: 134.1955 cm^3
• 极化性: 48.016796 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4